ChemSpider 2D Image | N-(3-Methoxypropyl)-3-methyl-N-({1-[3-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}methyl)butanamide | C22H29F3N2O2

N-(3-Methoxypropyl)-3-methyl-N-({1-[3-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}methyl)butanamide

  • Molecular FormulaC22H29F3N2O2
  • Average mass410.473 Da
  • Monoisotopic mass410.218109 Da
  • ChemSpider ID3472422

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Butanamide, N-(3-methoxypropyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrrol-2-yl]methyl]- [ACD/Index Name]
N-(3-Methoxypropyl)-3-methyl-N-({1-[3-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}methyl)butanamide [ACD/IUPAC Name]
N-(3-Méthoxypropyl)-3-méthyl-N-({1-[3-(trifluorométhyl)benzyl]-1H-pyrrol-2-yl}méthyl)butanamide [French] [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04890711 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 490.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.2±28.7 °C
Index of Refraction: 1.505
Molar Refractivity: 108.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1441.73
ACD/KOC (pH 5.5): 6349.31
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1441.73
ACD/KOC (pH 7.4): 6349.32
Polar Surface Area: 34 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 33.3±7.0 dyne/cm
Molar Volume: 366.4±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-009  (Modified Grain method)
    Subcooled liquid VP: 4.1E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1583
       log Kow used: 4.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14939 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.101E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.94  (KowWin est)
  Log Kaw used:  -9.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1055
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7162  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2345
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9723
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (Koawin est  ): 14.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  98.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.0940 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.845E+005
      Log Koc:  5.585 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.106 (BCF = 1277)
       log Kow used: 4.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.238E+008  hours   (9.326E+006 days)
    Half-Life from Model Lake : 2.442E+009  hours   (1.017E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.71  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    75.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.84e-005       1.12         1000       
   Water     3.01            4.32e+003    1000       
   Soil      84.2            8.64e+003    1000       
   Sediment  12.8            3.89e+004    0          
     Persistence Time: 9.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement